Mrv1718006141815542D 62 64 0 0 0 0 999 V2000 -3.9336 2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 1.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 2.6789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6481 1.0289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3626 2.2664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3626 1.4414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2192 2.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 2.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 1.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 1.0289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3616 0.2039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5048 -0.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 0.2041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3613 2.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 3.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 3.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0772 2.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0772 1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7916 1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3619 -0.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 1.4413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0673 1.0287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7818 1.4411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4962 1.0287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3528 2.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 0.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 1.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 1.0285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2107 -0.2089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9252 0.2034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6398 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -1.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 1.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 1.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 -0.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -1.4460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6432 -1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -2.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 -1.4412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6487 -2.6812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3619 -2.2663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0772 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 -2.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -3.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -3.9162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 -3.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 1.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 2 0 0 0 0 8 7 1 0 0 0 0 10 8 2 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 18 17 2 0 0 0 0 18 9 1 0 0 0 0 4 2 1 1 0 0 0 19 18 1 0 0 0 0 20 4 1 0 0 0 0 20 19 1 0 0 0 0 11 21 2 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 7 24 1 0 0 0 0 3 25 1 6 0 0 0 5 26 1 6 0 0 0 6 27 1 6 0 0 0 27 28 1 0 0 0 0 20 29 1 1 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 1 1 0 0 0 31 35 1 6 0 0 0 32 36 1 6 0 0 0 37 33 1 0 0 0 0 38 33 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 41 40 1 0 0 0 0 39 42 1 6 0 0 0 40 43 1 6 0 0 0 41 44 1 1 0 0 0 42 45 2 0 0 0 0 45 46 1 0 0 0 0 33 47 1 1 0 0 0 16 48 1 1 0 0 0 48 49 1 0 0 0 0 50 43 1 6 0 0 0 51 50 1 0 0 0 0 52 50 1 0 0 0 0 53 51 1 0 0 0 0 54 52 1 0 0 0 0 55 53 1 0 0 0 0 55 54 1 0 0 0 0 53 56 1 6 0 0 0 55 57 1 1 0 0 0 54 58 1 6 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 15 62 1 1 0 0 0 M END > DB14062 > drugbank > [H][C@@]1(OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@@H]1OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C > InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1 > DJZCTUVALDDONK-HQMSUKCRSA-N > C46H75NO14 > 866.099 > 865.518756099 > 12 > 136 > 93.52545889551249 > 0 > 6 > 0 > 0 > (2R,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-(prop-1-en-1-yl)oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate > 4.12 > 5.592913847000003 > -4.83 > 1 > 3 > 0 > 13.685094775302087 > 11.676700308399345 > -2.9683564299578915 > 225.92 > 232.65260000000006 > 12 > 0 > 1.28e-02 g/l > (2R,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-(prop-1-en-1-yl)oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate > 0 > DB14062 > experimental > Concanamycin A > Concanamycin A $$$$